ITCMDBv1
IngredientID 2582

3,6-digalloyl glucose

C20H20O14

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Herb: 9Ingredient: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2582
Core Entity Id
6058
Source Entity Count
1
Preferred Name
3,6-digalloyl glucose
Name En
Pubchem Id
129633560
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)C(C(C(C(C(C=O)O)(C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O
Molecular Formula
C20H20O14
Molecular Weight
484.3660
Inchikey
CIJSASFKBICKKN-LGYOKWJYSA-N
Inchi
InChI=1S/C20H20O14/c21-5-12(26)20(34,18(32)7-3-10(24)15(29)11(25)4-7)19(33)17(31)16(30)13(27)6-1-8(22)14(28)9(23)2-6/h1-5,12,16-17,19,22-26,28-31,33-34H/t12-,16?,17+,19+,20-/m0/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)C([C@H]([C@H]([C@]([C@H](C=O)O)(C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O
Cas Id
13186-20-4
Ob Score
2.9930
Mol Logp
-1.4158
Num H Donors
11
Num H Acceptors
14
Num Rotatable Bonds
9
Drug Likeness
0.0990
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3,6-Di-O-Galloylglucose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4R,5R)-2,4,5-Trihydroxy-1-Oxo-6-(3,4,5-Trihydroxyphenyl)Carbonyloxy-Hexan-3-Yl] 3,4,5-Trihydroxybenzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,6-Di-O-Galloylglucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6-Di-O-galloylglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6-Di-O-galloylglucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6-Digalloylglucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6-di-o-galloylglucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6-di-o-galloylglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6-digalloyl glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6-digalloyl glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6-digalloyl glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6-digalloyl glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6-digalloylglucose; d-pyranose-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6-digalloylglucose; d-pyranose-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6-digalloylglucose; d-pyranose-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2R,3S,4R,5R)-2,4,5-Trihydroxy-1-Oxo-6-(3,4,5-Trihydroxyphenyl)Carbonyloxy-Hexan-3-Yl] 3,4,5-Trihydroxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxyphenyl)carbonyloxy-hexan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxyphenyl)carbonyloxy-hexan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3s,4r,5r)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxyphenyl)carbonyloxy-hexan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2r,3s,4r,5r)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxyphenyl)carbonyloxy-hexan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
油柑木皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU GAN MU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Emblic Leafflower Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(1S,2R,3R)-2,3-dihydroxy-1-[(1R)-1-hydroxy-2-keto-ethyl]-4-(3,4,5-trihydroxybenzoyl)oxy-butyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(1S,2R,3R)-2,3-dihydroxy-1-[(1R)-1-hydroxy-2-oxoethyl]-4-[oxo-(3,4,5-trihydroxyphenyl)methoxy]butyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,6-Digalloyl-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Digalloyl-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-Digalloylglucose
Role
alias
Source
TCMBank
Preferred
No
Name
3,6-di-O-galloylglucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-di-O-galloylglucose
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O4QKO
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3982817
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3982817
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R)-2,3-dihydroxy-1-[(1R)-1-hydroxy-2-oxo-ethyl]-4-(3,4,5-trihydroxybenzoyl)oxy-butyl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5R,6S)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxybenzoyl)oxyhexan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,6-Di-O-Galloylglucose[(2R,3S,4R,5R)-2,4,5-Trihydroxy-1-Oxo-6-(3,4,5-Trihydroxyphenyl)Carbonyloxy-Hexan-3-Yl] 3,4,5-Trihydroxybenzoate3,6-Digalloylglucose3,6-digalloylglucose; d-pyranose-form油柑木皮YOU GAN MU PIEmblic Leafflower Bark3,4,5-trihydroxybenzoic acid [(1S,2R,3R)-2,3-dihydroxy-1-[(1R)-1-hydroxy-2-keto-ethyl]-4-(3,4,5-trihydroxybenzoyl)oxy-butyl] ester3,4,5-trihydroxybenzoic acid [(1S,2R,3R)-2,3-dihydroxy-1-[(1R)-1-hydroxy-2-oxoethyl]-4-[oxo-(3,4,5-trihydroxyphenyl)methoxy]butyl] ester3,6-Digalloyl-glucoseAC1O4QKOSCHEMBL3982817[(1S,2R,3R)-2,3-dihydroxy-1-[(1R)-1-hydroxy-2-oxo-ethyl]-4-(3,4,5-trihydroxybenzoyl)oxy-butyl] 3,4,5-trihydroxybenzoate[(2R,3R,4R,5R,6S)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxybenzoyl)oxyhexan-3-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
13186-20-4
Herb
HBIN006474HBIN007708HBIN007709HBIN007728
Npass
NPC107775
Tcmid
24758309155518
Tcmsp
MOL005489MOL006823MOL007950
Sym Map
SMIT00335SMIT00380SMIT02471SMIT09292SMIT15055
Tcm Id
82438473
Pub Chem
12963356020836500
Tcmbank
TCMBANKIN011205TCMBANKIN016602TCMBANKIN031256TCMBANKIN039272
Etcm Ingredient
3,6-Di-O-galloylglucose3,6-digalloyl glucose[(2R,3S,4R,5R)-2,4,5-trihydroxy-1-oxo-6-(3,4,5-trihydroxyphenyl)carbonyloxy-hexan-3-yl] 3,4,5-trihydroxybenzoate
Itcmdb Generated
ITX-INGREDIENT-56D267995A74ITX-INGREDIENT-D62B098D2138ITX-INGREDIENT-FE279C094684

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H20O14/c21-5-12(26)20(34,18(32)7-3-10(24)15(29)11(25)4-7)19(33)17(31)16(30)13(27)6-1-8(22)14(28)9(23)2-6/h1-5,12,16-17,19,22-26,28-31,33-34H/t12-,16?,17+,19+,20-/m0/s1InChI=1S/C20H20O14/c21-5-13(26)18(34-20(32)8-3-11(24)16(29)12(25)4-8)17(30)14(27)6-33-19(31)7-1-9(22)15(28)10(23)2-7/h1-5,13-14,17-18,22-30H,6H2/t13-,14+,17+,18+/m0/s1
Mol Wt
484.3660000000002
Cas Id
13186-20-4
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)C(C(C(C(C(C=O)O)(C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O
Mol Log P
-1.4158-2.640600000000001
Version
v1v1,v2
In Ch Ikey
CIJSASFKBICKKN-LGYOKWJYSA-NRINHWYYBAWQTFZ-MJSCVDMRSA-N
Ob Score
2.9932.9933742.9933741232.9945872.99531.41521237
Suppress
01
Tcm Name
油柑木皮
Tcm Name2
YOU GAN MU PI
Mol2 Path
/TCM_database/2007_3d_all/05519.mol2
Reference
6, 3094
Num Hdonors
119
Tcm Name En
Emblic Leafflower Bark
Drug Likeness
0.0990.113
Num Hacceptors
14
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)C([C@H]([C@H]([C@]([C@H](C=O)O)(C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
Molecule Weight
484.4
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)C(C(C(C(C(C=O)O)(C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC1=C(C=C(C(=C1O)O)O)C(=O)OCC(C(C(C(C=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
Herb Alias Names
3,6-di-O-galloylglucoseSCHEMBL3982817
Molecular Weight
484.090
Molecular Weight
484.36484.4 g/mol
Molecule Formula
C20H20O14
Molecular Formula
C20H20O14
Molecular Formula
C20H20O14
Molecular Formula
C20H20O14
Num Rotatable Bonds
9
Link Ingredient Id
380.0
Fda Maximum Daily Dose (Fdamdd)
0.0030.037
Quantitative Estimate Of Drug Likeness（Qed）
0.0990.1460.178